[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate

C22H21F3O4S2 — CID 87603890

IUPAC[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)F
InChIInChI=1S/C22H21F3O4S2/c23-22(24,25)31(26,27)29-30(14-6-7-15-30)21-13-12-20(18-10-4-5-11-19(18)21)28-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2
InChIKeyQUXOJSSKDZQOTQ-UHFFFAOYSA-N
MW470.53 g/mol
LogP6.16
Rot. Bonds6

About [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate

[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate (PubChem CID 87603890) has the molecular formula C22H21F3O4S2 and a molecular weight of 470.53 g/mol. Its IUPAC name is [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate
PubChem CID87603890
Molecular FormulaC22H21F3O4S2
Molecular Weight470.53 g/mol
Exact Mass470.08
IUPAC Name[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)F
InChIInChI=1S/C22H21F3O4S2/c23-22(24,25)31(26,27)29-30(14-6-7-15-30)21-13-12-20(18-10-4-5-11-19(18)21)28-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2
InChIKeyQUXOJSSKDZQOTQ-UHFFFAOYSA-N
XLogP6.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate?
The IUPAC name of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate (CID 87603890) is [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate is O=S(=O)(OS1(c2ccc(OCc3ccccc3)c3ccccc23)CCCC1)C(F)(F)F.
What is the InChIKey of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate?
The InChIKey is QUXOJSSKDZQOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3O4S2/c23-22(24,25)31(26,27)29-30(14-6-7-15-30)21-13-12-20(18-10-4-5-11-19(18)21)28-16-17-8-2-1-3-9-17/h1-5,8-13H,6-7,14-16H2.
What are the key properties of [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate?
[1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate has a molecular weight of 470.53 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-phenylmethoxynaphthalen-1-yl)thiolan-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87603890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).